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139 records · Page 8

Optimizing Distributed Training on Frontier for Large Language Models

Large language models (LLMs) have demonstrated remarkable success as foundational models, benefiting various downstream applications through fine-tuning. Loss scaling studies have demonstrated the superior performance of larger LLMs compared to their smaller counterparts. Nevertheless, training LLMs with billions of parameters poses significant challenges and requires considerable computational resources. For example, training a one trillion parameter GPT-style model on 20 trillion tokens requires a staggering 120 million exaflops. This research explores efficient distributed training strategies to extract this computation from Frontier, the world's first exascale supercomputer. We enable and investigate various model and data parallel training techniques, such as tensor parallelism, pipeline parallelism, and sharded data parallelism, to facilitate training a trillion-parameter model on Frontier. We empirically assess these techniques and their associated parameters to determine their impact on memory footprint, communication latency, and GPU's computational efficiency. We analyze the complex interplay among these techniques and find a strategy to combine them to achieve high throughput through hyperparameter tuning. We have identified efficient strategies for training large LLMs of varying sizes through empirical analysis and hyperparameter tuning. For 22 Billion, 175 Billion, and 1 Trillion parameters, we achieved GPU throughputs of 38.38%, 36.14%, and 31.96%, respectively. For the training of the 175 Billion parameter model and the 1 Trillion parameter model, we achieved 100% weak scaling efficiency on 1024 and 3072 Mi250X GPUs, respectively. We also achieved strong scaling efficiencies of 89% and 87% for these two models. We trained these models only tens of iterations instead of training till completion.

Yin, Junqi↗

Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

Accurate Rayleigh and Raman scattering cross sections, tensor components, depolarization ratios, and reversal coefficients for all rovibrational transitions within the X1Σg+ ground electronic state of H2 have been calculated. Raman spectra have been generated using these data. A method for calculating Raman scattering cross sections is formulated that is valid below the ionization threshold and in the region containing resonances, which explicitly accounts for all bound and dissociative vibrational levels of the bound intermediate electronic states and approximately accounts for the ionization continuum. A representative set of cross sections is presented for incident photon energies below 15 eV and compared with existing results in the literature where possible. Convergence of our results with an increasing number of bound intermediate electronic states is demonstrated. The accuracy of the Placzek–Teller approximation is discussed. The effect of accounting for the intermediate ionization continuum is investigated. Local thermal equilibrium cross sections are calculated for Rayleigh and Raman scattering. This work represents the most accurate and complete treatment of Raman scattering for molecular hydrogen to date. A total of 9582 Rayleigh and Raman scattering cross sections have been generated and are openly available on Zenodo under an open-source Creative Commons Attribution license at https://zenodo.org/doi/10.5281/zenodo.13441471.

74 ATOMIC AND MOLECULAR PHYSICS↗

Crystal mechanics-based thermo-elastic constitutive modeling of orthorhombic uranium using generalized spherical harmonics and first-order bounding theories

In earlier works, a mathematical procedure for invertible microstructure-property linkages was developed using computationally efficient spectral methods for polycrystalline cubic and hexagonal metals. This paper formulates such invertible microstructure–property linkages for orthorhombic polycrystalline metals relying on the generalized spherical harmonics (GSH) spectral basis. The procedure is used to compute property closures of orthorhombic polycrystals. The closures represent the complete set of theoretically possible combinations of effective properties for a selected material. The procedure relies on the first-order bounding theories and considers orientation distribution functions (ODFs) as the main microstructural descriptor influencing homogenized properties. Numerous examples of these closures involving second-rank thermal expansion and fourth-rank elastic stiffness tensorial properties over a broad range of temperatures are presented for α-uranium (α-U). In doing so, certain key properties of these closures are exploited to facilitate their computation with drastically reduced computational effort. Along with the recently developed GSH-based interpolation procedure for ODFs from coarsely spaced experimental measurement grids to finely spaced finite element mesh resolution grids presented in Barrett et al., the developed computationally efficient ODF-effective property linkages are used to establish a crystal mechanics-based simulation framework coupled with the finite element method (FEM). The ODF dependent thermal expansion and elastic stiffness tensors are efficiently calculated at every integration point and used by the FEM to predict the overall distortion of a hemispherical part made of α-U during heating. In conclusion, it is shown that the developed framework can be used to simulate microstructurally heterogeneous components under thermo-mechanical loadings in a computationally efficient manner.

36 MATERIALS SCIENCE↗

Molecular titanium nitrides: nucleophiles unleashed

In this contribution we present reactivity studies of a rare example of a titanium salt, in the form of [μ 2 -K(OEt 2 )] 2 [(PN) 2 Ti$\equiv$N] 2 (1) (PN - = N-(2-(diisopropylphosphino)-4-methylphenyl)-2,4,6-trimethylanilide) to produce a series of imide moieties including rare examples such as methylimido, borylimido, phosphonylimido, and a parent imido. For the latter, using various weak acids allowed us to narrow the pK a range of the NH group in (PN) 2 Ti$\equiv$NH to be between 26–36. Complex 1 could be produced by a reductively promoted elimination of N 2 from the azide precursor (PN) 2 TiN 3 , whereas reductive splitting of N 2 could not be achieved using the complex (PN) 2 Ti$\equiv$N$\equiv$N$\equiv$Ti(PN) 2 (2) and a strong reductant. Complete N-atom transfer reactions could also be observed when 1 was treated with ClC(O) t Bu and OCCPh 2 to form NC t Bu and KNCCPh 2 , respectively, along with the terminal oxo complex (PN) 2 Ti$\equiv$O, which was also characterized. A combination of solid state 15 N NMR (MAS) and theoretical studies allowed us to understand the shielding effect of the counter cation in dimer 1, the monomer [K(18-crown-6)][(PN) 2 Ti$\equiv$N], and the discrete salt [K(2,2,2-Kryptofix)][(PN) 2 Ti$\equiv$N] as well as the origin of the highly downfield 15 N NMR resonance when shifting from dimer to monomer to a terminal nitride (discrete salt). The upfield shift of 15 N nitride resonance in the 15 N NMR spectrum was found to be linked to the K + induced electronic structural change of the titanium-nitride functionality by using a combination of MO analysis and quantum chemical analysis of the corresponding shielding tensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

AK112: Full Waveform Inversion Tomography of Alaska Improves Waveform Fits While Imaging Crustal, Mantle, and Slab Structure

We report a full waveform inversion tomography model of Alaska and the surrounding regions, inferring radially anisotropic shear and isotropic compressional wavespeeds by fitting complete waveforms from 120 regional earthquakes. Our multiscale approach inverted time–frequency phase misfits (maximum period of 100 s), starting with a minimum period of 40 s and ending at 20 s in 7 stages and 112 total iterations. The model (AK112) was evaluated by computing the misfits for 36 independent validation events. We find that misfit reductions were large and equal (∼55%) for both the inversion and validation data sets, providing confidence in the model. AK112 also provides much better waveform fits compared to other reported models for the region, including an isotropic version of itself, highlighting the importance of anisotropy. The model resolves known crustal, upper mantle, and slab structure to depths of 100 km with new detail: sedimentary basins in the Alaskan Shelf, Cook Inlet, and Colville basins, among others; discontinuous lithospheric structure across major terrane boundaries; and subducting slab geometry and back‐arc volcanic sources. In addition to tectonic interpretations, the model enables full waveform simulations for long‐period earthquake ground motions and source characterization (e.g., moment tensor and finite‐fault inversion).

Rodgers, Arthur [Lawrence Livermore National Labor↗

A velocity/stress mixed stabilized nodal finite element for elastodynamics: Analysis and computations with strongly and weakly enforced boundary conditions

A new nodal mixed finite element is proposed for the simulation of linear elastodynamics and wave propagation problems in time domain. Our method is based on equal-order interpolation discrete spaces for both the velocity (or displacement) and stress (or strain) tensor variables. The mixed form is derived using either the velocity/stress or velocity/strain pair of unknowns, the latter being instrumental in extensions of the method to nonlinear mechanics. The proposed approach works equally well on hexahedral or tetrahedral grids and, for this reason, it is suitable for time-domain engineering applications in complex geometry. The peculiarity of the proposed approach is the use of the rate form of the stress update equation, which yields a set of governing equations with the structure of a non-dissipative space/time Friedrichs’ system. We complement standard traction boundary conditions for the stress with strongly and weakly enforced boundary conditions for the velocity (or displacement). Weakly enforced boundary conditions are particularly suitable when considering complex geometrical shapes, because they do not require dedicated data structures for the imposition of the boundary degrees of freedom, but, rather, they utilize the structure of the variational formulation. Here we also show how the framework of weakly enforced boundary conditions can be used to develop variational forms for multi-domain simulations of heterogeneous media. A complete analysis including stability and convergence proofs is included, in the case of a space–time variational approach. A series of computational tests are used to demonstrate and verify the performance of the proposed approach.

42 ENGINEERING↗

Self-resonance after inflation: Oscillons, transients, and radiation domination

Homogeneous oscillations of the inflaton after inflation can be unstable to small spatial perturbations even without coupling to other fields. We show that for inflaton potentials ∝Φ| 2n near |Φ|=0 and flatter beyond some |Φ|=M, the inflaton condensate oscillations can lead to self-resonance, followed by its complete fragmentation. We find that for non-quadratic minima (n>1), shortly after backreaction, the equation of state parameter, w→1/3. If M << m Pl , radiation domination is established within less than an e-fold of expansion after the end of inflation. In this case self-resonance is efficient and the condensate fragments into transient, localised spherical objects which are unstable and decay, leaving behind them a virialized field with mean kinetic and gradient energies much greater than the potential energy. This end-state yields w=1/3. When M~m Pl we observe slow and steady, self-resonace that can last many e-folds before backreaction eventually shuts it off, followed by fragmentation and w→1/3. We provide analytical estimates for the duration to w→1/3 after inflation, which can be used as an upper bound (under certain assumptions) on the duration of the transition between the inflationary and the radiation dominated states of expansion. This upper bound can reduce uncertainties in CMB observables such as the spectral tilt n s , and the tensor-to-scalar ratio r. For quadratic minima (n=1), w→0 regardless of the value of M. Finally, this is because when M << m Pl , long-lived oscillons form within an e -fold after inflation, and collectively behave as pressureless dust thereafter. For M ~ m Pl , the self-resonance is inefficient and the condensate remains intact (ignoring long-term gravitational clustering) and keeps oscillating about the quadratic minimum, again implying w = 0 .

79 ASTRONOMY AND ASTROPHYSICS↗

Non-resonant Raman optical activity from phase-space electronic structure theory

In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors (e.g., the electric-dipole–magnetic-dipole polarizability) and their nuclear derivatives along a set of vibrational modes. While these response functions are almost always computed within a Born–Oppenheimer (BO) framework, here we provide a natural interpretation of the electric-dipole–magnetic-dipole polarizability within phase space electronic structure theory, a beyond-BO model whereby the electronic structure depends on nuclear momentum (P) in addition to nuclear position (R). By coupling to nuclear momentum, phase space electronic structure theory is able to capture the asymmetric response of the electronic properties to an external field, in so far as for a vibrating (non-stationary) molecule, $\frac{∂μ}{∂B}$≠$\frac{∂m}{∂F}$, where μ and m are the electrical linear and magnetic dipoles, and F and B are electric and magnetic fields. As an example, for a prototypical methyloxirane molecule, we show that phase space electronic structure theory is able to deliver a reasonably good match with experimental results in a manner that is formally invariant to gauge origin G 0 —provided that one uses a complete basis or, alternatively, gauge invariant atomic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Integration of Full Tensor Gravity and Z-Axis Tipper Electromagnetic Passive Low Frequency EM Instruments for Simultaneous Data Acquisition - Final Technical Report

Ground gravity is a common and useful tool for geothermal exploration. Gravity surveys map density changes in the subsurface that may be caused by tectonic deformation such as faulting, fracturing, plutonism, volcanism, hydrothermal alteration, etc. Full Tensor Gravity Gradient (FTG) data has been used for over a decade in both petroleum and mining exploration to map changes in density associated with geologic structure. Measuring the gravity gradient, rather than the gravity field, provides significantly higher resolution data. Modeling studies have shown FTG data to be a viable tool for geothermal exploration, but no FTG data had been acquired for geothermal applications to date. Electromagnetic methods have been used for geothermal exploration for some time. The Z-Axis Tipper Electromagnetic (ZTEM) was a newer technology that had found success in mapping deep conductivity changes for mining applications. ZTEM had also been used in limited tests for geothermal exploration. This newer technology provided the ability to cost effectively map large areas whilst detailing the electrical properties of the geological structures at depths. The ZTEM is passive and it uses naturally occurring audio frequency magnetic (AFMAG) signals as the electromagnetic triggering source. These geophysical methods were to be tested over a known geothermal site to determine whether or not the data provided the information required for accurately interpreting the subsurface geologic structure associated with a geothermal deposit. After successful acquisition and analysis of the known source area, an additional survey of a “greenfield” area was to be completed. The final step was to develop a combined interpretation model and determine if the combination produced a higher confident geophysical model compared to models developed using each of the technologies individually.

47 OTHER INSTRUMENTATION↗

Plasma production and ion heating systems for the Material Plasma Exposure eXperiment

Plasma production and ion heating in the Material Plasma Exposure eXperiment (MPEX), whose design is nearing completion, is accomplished using continuous wave RF power with average power density up to 1.6 MW/m2 at the plasma interface. Plasma is produced using helicon waves coupled through a single helical antenna at 13.56 MHz with power supplied by three 100 kW fixed-frequency RF generators feeding a power combiner network followed by the matching network and launcher. The helicon source can utilize various gasses including hydrogen, deuterium, and helium, with a magnetic field strength in the source region up to 0.2 T, and maximum device |B| of 2.5 T. Power is coupled to ions via ion cyclotron heating at the fundamental resonance using a pair of phased helical antennas operating in the frequency range 4-9 MHz, that launch waves towards the resonance from the antenna region where ω > ωci. ICH power is supplied by a single 500 kW tunable RF transmitter through a 90° power splitter and matching/decoupling network. In the case of both the helicon and ICH systems the antennas are located external to the vacuum, with power transferred through novel water-cooled coaxial vacuum windows consisting of fused quartz outer cylinders and silicon nitride inner cylinders with forced convection water cooling between them. The antenna enclosures are pressurized with dry air to 3 bar absolute for voltage standoff.Several 3-D COMSOL models have been created to simulate the two systems. A model of the helicon region utilizing a cold plasma dielectric tensor with accurate magnetic field and realistic plasma density profiles has been used to calculate the plasma loading/complex antenna input impedance at the launcher feed for various ne and |B| values, for the purpose of estimating power handling. It also incorporates the geometry of all launcher structures relevant to this determination. A still more detailed model of the launcher together with a lossy dielectric plasma surrogate has been used to determine RF electric field values and power losses in the device components.Similar models have been produced to predict the performance and power handling of the ICH launcher. For this device the impedance matrix of the two-element antenna array is calculated using a warm plasma model, necessary to properly determine the wave propagation and absorption.

Goulding, Richard↗

Partons as unique ground states of quantum Hall parent Hamiltonians: The case of Fibonacci anyons

We present microscopic, multiple Landau level, (frustration-free and positive semi-definite) parent Hamiltonians whose ground states, realizing different quantum Hall fluids, are parton-like and whose excitations display either Abelian or non-Abelian braiding statistics. We prove ground state energy monotonicity theorems for systems with different particle numbers in multiple Landau levels, demonstrate S-duality in the case of toroidal geometry, and establish complete sets of zero modes of special Hamiltonians stabilizing parton-like states, specifically at filling factor \nu=2/3 ν = 2 / 3 . The emergent Entangled Pauli Principle (EPP), introduced in [Phys. Rev. B 98, 161118(R) (2018)] and which defines the “DNA” of the quantum Hall fluid, is behind the exact determination of the topological characteristics of the fluid, including charge and braiding statistics of excitations, and effective edge theory descriptions. When the closed-shell condition is satisfied, the densest (i.e., the highest density and lowest total angular momentum) zero-energy mode is a unique parton state. We conjecture that parton-like states generally span the subspace of many-body wave functions with the two-body M M -clustering property within any given number of Landau levels, that is, wave functions with M M th-order coincidence plane zeroes and both holomorphic and anti-holomorphic dependence on variables. General arguments are supplemented by rigorous considerations for the M=3 M = 3 case of fermions in four Landau levels. For this case, we establish that the zero mode counting can be done by enumerating certain patterns consistent with an underlying EPP. We apply the coherent state approach of [Phys. Rev. X 1, 021015 (2011)] to show that the elementary (localized) bulk excitations are Fibonacci anyons. This demonstrates that the DNA associated with fractional quantum Hall states encodes all universal properties. Specifically, for parton-like states, we establish a link with tensor network structures of finite bond dimension that emerge via root level entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Complete Strain Mapping of Nanosheets of Tantalum Disulfide

Quasi-two-dimensional (quasi-2D) materials hold promise for future electronics because of their unique band structuresthat result in electronic and mechanical properties sensitive to crystal strains in all three dimensions. Quantifying crystal strain is a prerequisite to correlating it with the performance of the device, and calls for high resolution but spatially resolved rapid characterization methods. Here we show that using fly-scan nano X-ray diffraction we can accomplish a tensile strain sensitivity below 0.001% with a spatial resolution of better than 80 nm over a spatial extent of 100 µm on quasi 2D flakes of 1T-TaS2. Coherent diffraction patterns were collected from a ~100 nm thick sheet of 1T-TaS2 by scanning 12keV focused X-ray beam across and rotating the sample. We demonstrate that the strain distribution around micron and sub-micron sized ‘bubbles’ that are present in the sample may be reconstructed from these images. The experiments use state of the art synchrotron instrumentation, and will allow rapid and non-intrusive strain mapping of thin film samples and electronic devices based on quasi 2D materials.

nano X-ray diffraction↗

Holographic Space-Time and Quantum Information

The formalism of Holographic Space-time (HST) is a translation of the principles of Lorentzian geometry into the language of quantum information. Intervals along time-like trajectories, and their associated causal diamonds, completely characterize a Lorentzian geometry. The Bekenstein-Hawking-Gibbons-’t Hooft-Jacobson-Fischler-Susskind-Bousso Covariant Entropy Principle, equates the logarithm of the dimension of the Hilbert space associated with a diamond to one quarter of the area of the diamond’s holographic screen, measured in Planck units. The most convincing argument for this principle is Jacobson’s derivation of Einstein’s equations as the hydrodynamic expression of this entropy law. In that context, the null energy condition (NEC) is seen to be the analog of the local law of entropy increase. The quantum version of Einstein’s relativity principle is a set of constraints on the mutual quantum information shared by causal diamonds along different time-like trajectories. The implementation of this constraint for trajectories in relative motion is the greatest unsolved problem in HST. The other key feature of HST is its claim that, for non-negative cosmological constant or causal diamonds much smaller than the asymptotic radius of curvature for negative c.c., the degrees of freedom localized in the bulk of a diamond are constrained states of variables defined on the holographic screen. This principle gives a simple explanation of otherwise puzzling features of BH entropy formulae, and resolves the firewall problem for black holes in Minkowski space. It motivates a covariant version of the CKN [1] bound on the regime of validity of quantum field theory (QFT) and a detailed picture of the way in which QFT emerges as an approximation to the exact theory

tensor network↗